CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46414 (13632)

Formula C₂₉H₄₀N₂O₇S

MW 560.7

InChIKey VYBDPVQMILRSMK-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.9

logP 4.5632

PSA 133.78

MR 147.646

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.11268

PM7_Total_Energy_ev -6718.61646

PM7_Electronic_Energy_ev -70525.92346

PM7_Dipole_Debye 8.43093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 531.41

PM7_COSMO_Volue_cubic_ang 684.83

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.718254987092232

OPENEYE_Name [(3~{a}~{S},5~{R},6~{a}~{R})-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]furan-5-yl] ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[[4-(hydroxymethyl)phenyl]sulfonyl-isobutyl-amino]propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)CO)O)NC(=O)OC3CC4CCOC4C3

Canonical_SMILES OCc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@@H]2[C@H](C1)CCO2)O)CC(C)C

InChI 1/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/f/h30H

InChI_3D 1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,14,17,23,15,16,25,26,24,27,10,11,18,20,12,28,29,19,13,30,31,36,37,32,33,34,35,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(35,36)/F:m/E:m/CRV:39.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s14;s14s15;s16s18;s15s16;;;s10;s11;;;s21s22s25;s23;s26s28;s13s28;s25s26;d13;;;s17s19;s24;s29;s13s20;s12s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s36;s37;/rC:-7.7597,.0524,0;-7.0155,.7204,0;-7.5591,-.9273,0;-6.0609,.4054,0;-6.6045,-1.2422,0;-3.1998,-7.2519,0;-1.9052,-6.0968,0;-3.8691,-6.5018,0;-2.5744,-5.3467,0;-5.8506,-.5775,0;-2.2213,-7.0455,0;-3.5598,-5.5454,0;-2.2554,-.8517,0;2.4863,-.821,0;.5842,-.8118,0;.5915,.8064,0;3.0782,-.0149,0;1.5367,-.5071,0;1.5413,.493,0;;-7.0529,-3.4809,0;-7.8285,-4.6635,0;-4.9009,-.8908,0;-1.5556,-7.7917,0;-5.8703,-4.2566,0;-4.5779,-3.1034,0;-6.8494,-4.46,0;-3.9513,-1.2042,0;-4.2646,-2.1538,0;-3.0016,-1.5175,0;-4.8913,-4.0531,0;-2.4589,.1273,0;-4.9717,-5.465,0;-3.4793,-4.1335,0;2.4944,.797,0;-.8898,-8.5379,0;-5.2142,-1.8405,0;-1.3058,-1.1651,0;-4.2255,-4.7993,0;-8.2345,.2091,0;-7.1179,1.2098,0;-7.9327,-1.2596,0;-5.6888,.7394,0;-6.5042,-1.7321,0;-3.3558,-7.7269,0;-1.4155,-5.9958,0;-4.3583,-6.605,0;-2.4164,-4.8724,0;2.918,-1.0732,0;2.2806,-1.2767,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;3.4514,.3178,0;3.4481,-.3513,0;1.1335,-.2114,0;1.5438,.993,0;-.37,.3362,0;-6.5633,-3.3792,0;-7.5424,-3.5827,0;-7.1546,-2.9914,0;-7.9302,-4.174,0;-7.7268,-5.153,0;-8.318,-4.7652,0;-4.7442,-.416,0;-5.0576,-1.3656,0;-1.1825,-7.4588,0;-1.9287,-8.1246,0;-5.7686,-4.7461,0;-5.9721,-3.767,0;-4.1031,-3.2601,0;-5.0527,-2.9468,0;-6.7477,-4.9496,0;-3.7946,-.7293,0;-3.7898,-2.3105,0;-2.8999,-2.007,0;-.4003,-8.4362,0;-5.5873,-2.1733,0;

Duplicates ChEBI46414

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46414.sdf

Formula	C₂₉H₄₀N₂O₇S
MW	560.7
InChIKey	VYBDPVQMILRSMK-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.9
logP	4.5632
PSA	133.78
MR	147.646
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.11268
PM7_Total_Energy_ev	-6718.61646
PM7_Electronic_Energy_ev	-70525.92346
PM7_Dipole_Debye	8.43093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	531.41
PM7_COSMO_Volue_cubic_ang	684.83
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.718254987092232
OPENEYE_Name	[(3~{a}~{S},5~{R},6~{a}~{R})-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]furan-5-yl] ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[[4-(hydroxymethyl)phenyl]sulfonyl-isobutyl-amino]propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)CO)O)NC(=O)OC3CC4CCOC4C3
Canonical_SMILES	OCc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@@H]2[C@H](C1)CCO2)O)CC(C)C
InChI	1/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/f/h30H
InChI_3D	1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,14,17,23,15,16,25,26,24,27,10,11,18,20,12,28,29,19,13,30,31,36,37,32,33,34,35,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(35,36)/F:m/E:m/CRV:39.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s14;s14s15;s16s18;s15s16;;;s10;s11;;;s21s22s25;s23;s26s28;s13s28;s25s26;d13;;;s17s19;s24;s29;s13s20;s12s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s36;s37;/rC:-7.7597,.0524,0;-7.0155,.7204,0;-7.5591,-.9273,0;-6.0609,.4054,0;-6.6045,-1.2422,0;-3.1998,-7.2519,0;-1.9052,-6.0968,0;-3.8691,-6.5018,0;-2.5744,-5.3467,0;-5.8506,-.5775,0;-2.2213,-7.0455,0;-3.5598,-5.5454,0;-2.2554,-.8517,0;2.4863,-.821,0;.5842,-.8118,0;.5915,.8064,0;3.0782,-.0149,0;1.5367,-.5071,0;1.5413,.493,0;;-7.0529,-3.4809,0;-7.8285,-4.6635,0;-4.9009,-.8908,0;-1.5556,-7.7917,0;-5.8703,-4.2566,0;-4.5779,-3.1034,0;-6.8494,-4.46,0;-3.9513,-1.2042,0;-4.2646,-2.1538,0;-3.0016,-1.5175,0;-4.8913,-4.0531,0;-2.4589,.1273,0;-4.9717,-5.465,0;-3.4793,-4.1335,0;2.4944,.797,0;-.8898,-8.5379,0;-5.2142,-1.8405,0;-1.3058,-1.1651,0;-4.2255,-4.7993,0;-8.2345,.2091,0;-7.1179,1.2098,0;-7.9327,-1.2596,0;-5.6888,.7394,0;-6.5042,-1.7321,0;-3.3558,-7.7269,0;-1.4155,-5.9958,0;-4.3583,-6.605,0;-2.4164,-4.8724,0;2.918,-1.0732,0;2.2806,-1.2767,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;3.4514,.3178,0;3.4481,-.3513,0;1.1335,-.2114,0;1.5438,.993,0;-.37,.3362,0;-6.5633,-3.3792,0;-7.5424,-3.5827,0;-7.1546,-2.9914,0;-7.9302,-4.174,0;-7.7268,-5.153,0;-8.318,-4.7652,0;-4.7442,-.416,0;-5.0576,-1.3656,0;-1.1825,-7.4588,0;-1.9287,-8.1246,0;-5.7686,-4.7461,0;-5.9721,-3.767,0;-4.1031,-3.2601,0;-5.0527,-2.9468,0;-6.7477,-4.9496,0;-3.7946,-.7293,0;-3.7898,-2.3105,0;-2.8999,-2.007,0;-.4003,-8.4362,0;-5.5873,-2.1733,0;
Duplicates	ChEBI46414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46414.sdf